Details of the Drug

General Information of Drug (ID: DMR82WI)

Drug Name
BMS compound 4c
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 470.5
Logarithm of the Partition Coefficient (xlogp) 7.3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C24H21F3N4OS
IUPAC Name
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
Canonical SMILES
CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC3=NN=C(S3)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C24H21F3N4OS/c1-23(2,3)17-7-4-5-9-19(17)32-20-18(8-6-14-28-20)29-22-31-30-21(33-22)15-10-12-16(13-11-15)24(25,26)27/h4-14H,1-3H3,(H,29,31)
InChIKey
ROIKEXLVELZTIZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71655433
TTD ID
D0E9DE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
P2Y purinoceptor 1 (P2RY1) TTA93TL P2RY1_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5901).
2 New azole antagonists with high affinity for the P2Y(1) receptor. Bioorg Med Chem Lett. 2013 Jun 15;23(12):3519-22.